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Tl3Sn2SbS6

Alexandria ALEX

Alex-ID: agm004635267 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Sn2SbS6
Alex-ID
agm004635267
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.19
ų
Cell a
6.9337
Å
Cell b
6.9337
Å
Cell c
7.7769
Å
α angle
98.53
°
β angle
98.53
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Sn2SbS6
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
Sb
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.6690
eV/atom
Corrected total energy
-52.0196
eV
Raw total energy
-48.0388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
7.5126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tl(SnS2)4 Tl4SnS4 TlSbS2 SnS

Computed at

2022-06-30 04:26:10.177927

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635267).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004635267
data_agm004635267
_cell_length_a     6.93368
_cell_length_b     6.93368
_cell_length_c     7.77688
_cell_angle_alpha  98.52551
_cell_angle_beta   98.52551
_cell_angle_gamma  120.01032
_cell_volume       309.19318
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.16549 0.83451 0.50000 1.00000
  Tl2 Tl 0.83451 0.16549 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33315 0.66685 0.00000 1.00000
  Sn2 Sn 0.66685 0.33315 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93060 0.59552 0.79231 1.00000
  S2 S 0.73210 0.73210 0.20492 1.00000
  S3 S 0.06940 0.40448 0.20769 1.00000
  S4 S 0.59552 0.93060 0.79231 1.00000
  S5 S 0.26790 0.26790 0.79508 1.00000
  S6 S 0.40448 0.06940 0.20769 1.00000
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